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Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity…
Neutron diffraction measurements of a high quality single crystal of CaFe2As2 are reported. A sharp transition was observed between the high temperature tetragonal and low temperature orthorhombic structures at TS = 172.5K (on cooling) and…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We present analytical model and molecular dynamics simulations of phonon heat transport in nanowires and nanoribbons with anharmonic lattices and dynamically rough surfaces and edges. In agreement with recent experiments on heat transport…
Noble gas atoms such as Kr and Xe are byproducts of nuclear fission in nuclear plants. How to trap and confine these volatile even radioactive gases is particularly challenging. Recent studies have shown that they can be trapped in…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
We use a magnetothermal resistance method to measure lattice thermal conductivity of pure single crystal metals over a wide range of temperatures. Large transverse magnetic fields are applied to suppress electronic thermal conduction. The…
We report an experimental and theoretical investigation of the lattice dynamics and thermal properties of the actinide dioxide NpO$_2$. The energy-wavevector dispersion relation for normal modes of vibration propagating along the $[001]$,…
Graphene+, a novel carbon monolayer with sp2-sp3 hybridization, is recently reported to exhibit graphene-like Dirac properties and unprecedented out-of-plane half-auxetic behavior [Yu et al, Cell Reports Physical Science, 3 100790 (2022)].…
The highly conductive layered metallic oxide \pdcoo{} is a near-perfect analogue to an alkali metal in two dimensions. It is distinguished from other two-dimensional electron systems where the Fermi surface does not reach the Brillouin zone…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
The transparent semiconductor In$_{2}$O$_{3}$ is a technologically important material. It combines optical transparency in the visible frequency range and sizeable electric conductivity. We present a study of thermal conductivity of…
Two-dimensional (2D) semimetals beyond graphene have been relatively unexplored in the atomically-thin limit. Here we introduce a facile growth mechanism for semimetallic WTe2 crystals, then fabricate few-layer test structures while…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Among the many physical properties, the amorphous state manifests itself in the most spectacular way in heat transport. Anomalously low thermal conductivity, its low-temperature dependence as a function of temperature, the presence of a…
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…